1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one

• ChemBase编号: 527713
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12c(ncnc1CCN(C(=O)CO)CC2)NCCC1=CCCCC1
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)ncnc2NCCC1=CCCCC1
• InChI: InChI=1S/C18H26N4O2/c23-12-17(24)22-10-7-15-16(8-11-22)20-13-21-18(15)19-9-6-14-4-2-1-3-5-14/h4,13,23H,1-3,5-12H2,(H,19,20,21)
• InChIKey: BTOKWTKSZDCWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethanone
• 别名: 2-{4-[(2-cyclohex-1-en-1-ylethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84424686
• LogD (pH = 7.4): 0.90093184
• Log P: 0.90170604
• 摩尔折射率: 96.5055 cm^3
• 极化性: 35.5899 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.75
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5